2-bromocyclopent-2-en-1-one

• ChemBase ID: 64459
• Molecular Formular: C5H5BrO
• Molecular Mass: 160.9966
• Monoisotopic Mass: 159.95237678
• SMILES: C1(=CCCC1=O)Br
• Canonical SMILES: O=C1CCC=C1Br
• InChI: InChI=1S/C5H5BrO/c6-4-2-1-3-5(4)7/h2H,1,3H2
• InChIKey: WJZDXONSAPNKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromocyclopent-2-en-1-one
• IUPAC Traditional name: 2-bromocyclopent-2-en-1-one
• Synonyms: 2-Bromocyclopent-2-enone

Database IDs

• CAS Number: 10481-34-2
• MDL Number: MFCD11109364
• PubChem SID: 162030198
• PubChem CID: 3014641

CALCULATED PROPERTIES

• Acid pKa: 19.379215
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5951093
• LogD (pH = 7.4): 1.5951093
• Log P: 1.5951093
• Molar Refractivity: 32.349 cm^3
• Polarizability: 11.924245 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%